3-[4-(furan-2-ylmethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]propanamide

• ChemBase ID: 253451
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: n1(c(nnc1CCC(=O)N)S)Cc1occc1
• Canonical SMILES: NC(=O)CCc1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C10H12N4O2S/c11-8(15)3-4-9-12-13-10(17)14(9)6-7-2-1-5-16-7/h1-2,5H,3-4,6H2,(H2,11,15)(H,13,17)
• InChIKey: SSLZMYMNQDTHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(furan-2-ylmethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]propanamide
• IUPAC Traditional name: 3-[4-(furan-2-ylmethyl)-5-sulfanyl-1,2,4-triazol-3-yl]propanamide
• Synonyms: 3-[4-(2-furylmethyl)-5-mercapto-4H-1,2,4-triazol-3-yl]propanamide

Database IDs

• MDL Number: MFCD09040514
• PubChem SID: 164309361
• PubChem CID: 16227827

CALCULATED PROPERTIES

• Acid pKa: 7.342131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18486688
• LogD (pH = 7.4): -0.491557
• Log P: -0.17883798
• Molar Refractivity: 65.7685 cm^3
• Polarizability: 24.364164 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -2.182

Product Information

• Purity: 95%